4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid

C13H16ClNO5S — CID 3851171

IUPAC4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid
SMILESCC1CN(S(=O)(=O)c2cc(C(=O)O)ccc2Cl)CC(C)O1
InChIInChI=1S/C13H16ClNO5S/c1-8-6-15(7-9(2)20-8)21(18,19)12-5-10(13(16)17)3-4-11(12)14/h3-5,8-9H,6-7H2,1-2H3,(H,16,17)
InChIKeyOEQFUZRYEZVPSD-UHFFFAOYSA-N
MW333.79 g/mol
LogP1.84
Rot. Bonds3

About 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid

4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid (PubChem CID 3851171) has the molecular formula C13H16ClNO5S and a molecular weight of 333.79 g/mol. Its IUPAC name is 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid
PubChem CID3851171
Molecular FormulaC13H16ClNO5S
Molecular Weight333.79 g/mol
Exact Mass333.04
IUPAC Name4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid
SMILESCC1CN(S(=O)(=O)c2cc(C(=O)O)ccc2Cl)CC(C)O1
InChIInChI=1S/C13H16ClNO5S/c1-8-6-15(7-9(2)20-8)21(18,19)12-5-10(13(16)17)3-4-11(12)14/h3-5,8-9H,6-7H2,1-2H3,(H,16,17)
InChIKeyOEQFUZRYEZVPSD-UHFFFAOYSA-N
XLogP1.84
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2412224
4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2412227
3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-fluorobenzoic acid
CID 9160496
4-chloro-N-cyclohexyl-N-cyclopropyl-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 55587399
(3,5-dimethylphenyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16552941
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-fluorophenyl)benzamide
CID 24640372
[4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-(3,3-dimethylmorpholin-4-yl)methanone
CID 55983927
[4-chloro-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]methanol
CID 104961448
4-chloro-N-(4-chloro-3-fluorophenyl)-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 55796488
N-(3-acetamidophenyl)-4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 55335559
4-chloro-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(4-methylphenyl)methyl]benzamide
CID 2664064
naphthalen-2-yl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16552080

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid?
The IUPAC name of 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid (CID 3851171) is 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid.
What is the SMILES notation for 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid?
The canonical SMILES for 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid is CC1CN(S(=O)(=O)c2cc(C(=O)O)ccc2Cl)CC(C)O1.
What is the InChIKey of 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid?
The InChIKey is OEQFUZRYEZVPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO5S/c1-8-6-15(7-9(2)20-8)21(18,19)12-5-10(13(16)17)3-4-11(12)14/h3-5,8-9H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid?
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid has a molecular weight of 333.79 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid is sourced from PubChem (CID 3851171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).